| 1313898-51-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 1313898-51-9
• 化学式: C₁₄H₁₂BrN
• 分子量: 274.16
• InChiKey: VLPGJDPDZHZSRY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.08
• 重原子数：
  16.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  4.93
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  在 tris-(dibenzylideneacetone)dipalladium(0) 、 2-硝基苯磺酰肼 、 sodium tert-pentoxide 、 三乙胺 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 乙二醇二甲醚 、 二氯甲烷 为溶剂， 生成 8-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-4-methyl-4-azatetracyclo[9.2.1.02,10.03,7]tetradeca-2,5,7,9-tetraene
  参考文献：
  名称：

  Application of 6,7-Indole Aryne Cycloaddition and Pd(0)-Catalyzed Suzuki–Miyaura and Buchwald–Hartwig Cross-Coupling Reactions for the Preparation of Annulated Indole Libraries

  摘要：

  The construction of an unprecedented class of an indole-based library, namely, a 6,7-annulated-4-substituted 93-member indole library, using a strategic combination of 6,7-indolyne cycloaddition and cross-coupling reactions under both Suzuki-Miyaura and Buchwald-Hartwig conditions is described. This work represents the first example of library development that employs the indole aryne methodology. Annulated indoles, with the exception of only a few biologically active natural products (i.e., the trikentrins, herbindoles, teleocidins, and nodulisporic acids), have no representation in the PubChem or MLSMR databases. These structural entities are therefore predicted to have unique chemical property space characteristics and a high probability of exhibiting interesting biological activity.

  DOI：

  10.1021/co2000289
• 作为产物：
  描述：

  4,6,7-tribromo-1H-indole 在 正丁基锂 、 sodium hydride 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Application of 6,7-Indole Aryne Cycloaddition and Pd(0)-Catalyzed Suzuki–Miyaura and Buchwald–Hartwig Cross-Coupling Reactions for the Preparation of Annulated Indole Libraries

  摘要：

  The construction of an unprecedented class of an indole-based library, namely, a 6,7-annulated-4-substituted 93-member indole library, using a strategic combination of 6,7-indolyne cycloaddition and cross-coupling reactions under both Suzuki-Miyaura and Buchwald-Hartwig conditions is described. This work represents the first example of library development that employs the indole aryne methodology. Annulated indoles, with the exception of only a few biologically active natural products (i.e., the trikentrins, herbindoles, teleocidins, and nodulisporic acids), have no representation in the PubChem or MLSMR databases. These structural entities are therefore predicted to have unique chemical property space characteristics and a high probability of exhibiting interesting biological activity.

  DOI：

  10.1021/co2000289